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ANALYTICONDISCOVERY-ZINC08297888

 MMsINC code: MMs00040019
Type: Neutral
Formula: C22H25N3O3S
SMILES:   s1cccc1-c1cc2c(NC(=O)C3N(CC(NC(=O)CC(C)(C)C)C3)C2=O)cc1
InChI:   InChI=1/C22H25N3O3S/c1-22(2,3)11-19(26)23-14-10-17-20(27)24-16-7-6-13(18-5-4-8-29-18)9-15(16)21(28)25(17)12-14/h4-9,14,17H,10-12H2,1-3H3,(H,23,26)(H,24,27)/t14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -6.10285  SlogP: 3.5027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302376  Sterimol/B1: 2.6675  Sterimol/B2: 3.93842  Sterimol/B3: 4.47584
  Sterimol/B4: 7.67376  Sterimol/L: 20.6243 
 
 Surface and Volume Properties
  Accessible surface: 677.285  Positive charged surface: 400.426  Negative charged surface: 276.859  Volume: 386
  Hydrophobic surface: 503.319  Hydrophilic surface: 173.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.